tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate

C35H55N3O9Si2 — CID 56930831

IUPACtert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H55N3O9Si2/c1-33(2,3)45-30(40)24(36-32(42)43-22-23-17-15-14-16-18-23)21-25-27(46-48(10,11)34(4,5)6)28(47-49(12,13)35(7,8)9)29(44-25)38-20-19-26(39)37-31(38)41/h14-21,25,27-29H,22H2,1-13H3,(H,36,42)(H,37,39,41)/b24-21-/t25-,27-,28-,29-/m1/s1
InChIKeyZRIHXFFBGISQCF-BUPSQIGHSA-N
MW718.01 g/mol
LogP6.37
Rot. Bonds10

About tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate

tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate (PubChem CID 56930831) has the molecular formula C35H55N3O9Si2 and a molecular weight of 718.01 g/mol. Its IUPAC name is tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
PubChem CID56930831
Molecular FormulaC35H55N3O9Si2
Molecular Weight718.01 g/mol
Exact Mass717.35
IUPAC Nametert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H55N3O9Si2/c1-33(2,3)45-30(40)24(36-32(42)43-22-23-17-15-14-16-18-23)21-25-27(46-48(10,11)34(4,5)6)28(47-49(12,13)35(7,8)9)29(44-25)38-20-19-26(39)37-31(38)41/h14-21,25,27-29H,22H2,1-13H3,(H,36,42)(H,37,39,41)/b24-21-/t25-,27-,28-,29-/m1/s1
InChIKeyZRIHXFFBGISQCF-BUPSQIGHSA-N
XLogP6.37
TPSA147.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.01
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate with MolForge

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Related Compounds

2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-(phenylmethoxycarbonylaminomethyl)oxolan-2-yl]acetic acid
CID 11850095
tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 46221678
1-[(2R,3R,4R,5R)-5-(aminomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 10719208
tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 56931108
tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135033019
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 101203363
2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]acetic acid
CID 10525035
tert-butyl (2S,3S)-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-(chloromethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 135033531
1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123536148
[(2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 6429500
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxolan-2-yl]pyrimidine-2,4-dione
CID 57337248
benzyl [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 11799341

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The IUPAC name of tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate (CID 56930831) is tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate is CC(C)(C)OC(=O)/C(=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The InChIKey is ZRIHXFFBGISQCF-BUPSQIGHSA-N. The full InChI is InChI=1S/C35H55N3O9Si2/c1-33(2,3)45-30(40)24(36-32(42)43-22-23-17-15-14-16-18-23)21-25-27(46-48(10,11)34(4,5)6)28(47-49(12,13)35(7,8)9)29(44-25)38-20-19-26(39)37-31(38)41/h14-21,25,27-29H,22H2,1-13H3,(H,36,42)(H,37,39,41)/b24-21-/t25-,27-,28-,29-/m1/s1.
What are the key properties of tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate?
tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate has a molecular weight of 718.01 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 56930831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).